# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn222
_database_code_depnum_ccdc_archive 'CCDC 1934726'
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C16 H18 Co O8'
_chemical_formula_sum            'C16 H18 Co O8'
_chemical_formula_weight         397.25
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   22.2113(16)
_cell_length_b                   10.2422(7)
_cell_length_c                   7.8528(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.559(3)
_cell_angle_gamma                90
_cell_volume                     1703.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7033
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7992.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5491
_exptl_crystal_F_000             821.9114
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13078
_diffrn_reflns_theta_full        25.0446
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.51
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1414
_reflns_number_total             1507
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_refine_diff_density_max         0.3718
_refine_diff_density_min         -0.3650
_refine_diff_density_rms         0.0739
_refine_ls_d_res_high            0.8395
_refine_ls_d_res_low             5.8122
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.0528
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+5.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0678
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O -0.04320(7) 0.19699(14) -0.00796(19) 0.0103(3) Uani 1.000000 1 . . .
O2 O -0.07360(7) 0.30904(14) 0.25213(19) 0.0124(3) Uani 1.000000 1 . . .
O3 O -0.32264(7) 0.41743(16) -0.3058(2) 0.0178(4) Uani 1.000000 1 . . .
C2 C -0.14129(10) 0.2526(2) -0.2226(3) 0.0118(5) Uani 1.000000 1 . . .
C3 C -0.19972(10) 0.3100(2) -0.2579(3) 0.0128(5) Uani 1.000000 1 . . .
C1 C -0.09895(10) 0.2526(2) -0.0485(3) 0.0097(4) Uani 1.000000 1 . . .
C7 C -0.11874(10) 0.3154(2) 0.0868(3) 0.0098(4) Uani 1.000000 1 . . .
C5 C -0.28225(10) 0.4210(2) -0.1592(3) 0.0146(5) Uani 1.000000 1 . . .
C6 C -0.17694(10) 0.3730(2) 0.0518(3) 0.0108(4) Uani 1.000000 1 . . .
C4 C -0.21886(10) 0.3702(2) -0.1229(3) 0.0118(4) Uani 1.000000 1 . . .
C8 C -0.08802(12) 0.3692(2) 0.3997(3) 0.0208(5) Uani 1.000000 1 . . .
Co1 Co 0.0 0.15898(4) 0.25 0.00813(13) Uani 1.000000 2 S T P
O4 O 0.06070(7) 0.01929(15) 0.2139(2) 0.0147(3) Uani 1.000000 1 . . .
H6 H -0.18863(10) 0.4136(2) 0.1430(3) 0.0130(5) Uiso 1.000000 1 R . .
H3 H -0.22706(10) 0.3088(2) -0.3739(3) 0.0154(6) Uiso 1.000000 1 R . .
H2 H -0.12964(10) 0.2134(2) -0.3147(3) 0.0141(5) Uiso 1.000000 1 R . .
H5 H -0.29317(10) 0.4591(2) -0.0651(3) 0.0175(6) Uiso 1.000000 1 R . .
H8a H -0.0939(8) 0.4613(3) 0.3784(10) 0.0312(8) Uiso 1.000000 1 GR . .
H8b H -0.1260(4) 0.3318(11) 0.4128(14) 0.0312(8) Uiso 1.000000 1 GR . .
H8c H -0.0538(4) 0.3548(14) 0.5070(5) 0.0312(8) Uiso 1.000000 1 GR . .
H4a H 0.0903(5) 0.0554(2) 0.183(2) 0.0221(5) Uiso 1.000000 1 GR . .
H4b H 0.0417(3) -0.0281(11) 0.1251(16) 0.0221(5) Uiso 1.000000 1 GR . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.312(3) . ?
O1 Co1 2.0008(14) 2 ?
O2 C7 1.382(2) . ?
O2 C8 1.432(3) . ?
O2 Co1 2.2475(14) 2 ?
O3 C5 1.228(3) . ?
C2 C3 1.375(3) . ?
C2 C1 1.406(3) . ?
C3 C4 1.399(3) . ?
C1 C7 1.421(3) . ?
C7 C6 1.371(3) . ?
C5 C4 1.447(3) . ?
C6 C4 1.407(3) . ?
Co1 O4 2.0434(15) 2 ?
Co1 O4 2.0434(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co1 O1 C1 117.34(13) 2 . ?
C8 O2 C7 117.65(16) . . ?
Co1 O2 C7 110.40(12) 2 . ?
Co1 O2 C8 129.88(13) 2 . ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 121.3(2) . . ?
C2 C1 O1 122.77(19) . . ?
C7 C1 O1 119.84(18) . . ?
C7 C1 C2 117.39(19) . . ?
C1 C7 O2 112.38(18) . . ?
C6 C7 O2 125.58(19) . . ?
C6 C7 C1 122.04(19) . . ?
C4 C5 O3 124.5(2) . . ?
C4 C6 C7 119.57(19) . . ?
C5 C4 C3 120.6(2) . . ?
C6 C4 C3 119.02(19) . . ?
C6 C4 C5 120.2(2) . . ?
O1 Co1 O1 157.56(8) 2 . ?
O2 Co1 O1 89.27(6) . 2 ?
O2 Co1 O1 75.33(5) 2 2 ?
O2 Co1 O1 89.27(6) 2 . ?
O2 Co1 O1 75.33(5) . . ?
O2 Co1 O2 93.71(8) . 2 ?
O4 Co1 O1 98.14(6) 2 . ?
O4 Co1 O1 97.52(6) 2 2 ?
O4 Co1 O1 98.14(6) . 2 ?
O4 Co1 O1 97.52(6) . . ?
O4 Co1 O2 88.05(6) . 2 ?
O4 Co1 O2 88.05(6) 2 . ?
O4 Co1 O2 172.59(6) . . ?
O4 Co1 O2 172.59(6) 2 2 ?
O4 Co1 O4 91.12(9) 2 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1934727'
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 O8 Zn'
_chemical_formula_weight         403.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0421(7)
_cell_length_b                   10.3423(3)
_cell_length_c                   7.8461(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.9320(10)
_cell_angle_gamma                90
_cell_volume                     1711.11(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1203
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.660
_exptl_transmission_factor_max   0.778
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.476
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10091
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1513
_reflns_number_gt                1399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

__computing_data_collection      'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+3.9678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1513
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.15462(3) 0.250000 0.01012(11) Uani 1 2 d S T P . .
O1 O 0.54302(6) 0.19424(13) 0.50387(18) 0.0117(3) Uani 1 1 d . . . . .
O2 O 0.57452(7) 0.31052(14) 0.24687(18) 0.0143(3) Uani 1 1 d . . . . .
O3 O 0.82195(7) 0.41700(15) 0.8079(2) 0.0190(4) Uani 1 1 d . . . . .
O4 O 0.56028(8) 0.01978(16) 0.2068(2) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.59851(9) 0.25154(19) 0.5457(3) 0.0106(4) Uani 1 1 d . . . . .
C2 C 0.63998(10) 0.2512(2) 0.7193(3) 0.0133(4) Uani 1 1 d . . . . .
H2 H 0.627745 0.211261 0.810295 0.016 Uiso 1 1 calc R U . . .
C3 C 0.69858(10) 0.30921(19) 0.7566(3) 0.0142(5) Uani 1 1 d . . . . .
H3 H 0.725364 0.307982 0.872658 0.017 Uiso 1 1 calc R U . . .
C4 C 0.71845(10) 0.36969(19) 0.6237(3) 0.0126(4) Uani 1 1 d . . . . .
C5 C 0.67750(10) 0.37318(19) 0.4489(3) 0.0120(4) Uani 1 1 d . . . . .
H5 H 0.690015 0.413873 0.358901 0.014 Uiso 1 1 calc R U . . .
C6 C 0.61889(10) 0.31602(19) 0.4120(3) 0.0107(4) Uani 1 1 d . . . . .
C7 C 0.58996(11) 0.3712(2) 0.1009(3) 0.0221(5) Uani 1 1 d . . . . .
H7A H 0.555379 0.360490 -0.005682 0.033 Uiso 1 1 calc R U . . .
H7B H 0.597429 0.461647 0.125524 0.033 Uiso 1 1 calc R U . . .
H7C H 0.627438 0.332035 0.085055 0.033 Uiso 1 1 calc R U . . .
C8 C 0.78211(10) 0.4213(2) 0.6611(3) 0.0161(5) Uani 1 1 d . . . . .
H4A H 0.5940(14) 0.043(3) 0.195(4) 0.035(8) Uiso 1 1 d . . . . .
H4B H 0.5502(13) -0.043(3) 0.149(4) 0.036(9) Uiso 1 1 d . . . . .
H8 H 0.7928(11) 0.461(2) 0.564(3) 0.023(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9836(14) . ?
Zn1 O1 1.9836(14) 2_655 ?
Zn1 O4 2.0217(16) . ?
Zn1 O4 2.0217(16) 2_655 ?
Zn1 O2 2.3069(14) 2_655 ?
Zn1 O2 2.3069(14) . ?
O1 C1 1.312(2) . ?
O2 C6 1.379(2) . ?
O2 C7 1.431(2) . ?
O3 C8 1.229(3) . ?
O4 H4A 0.81(3) . ?
O4 H4B 0.79(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(3) . ?
C4 C8 1.449(3) . ?
C5 C6 1.373(3) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 156.15(8) . 2_655 ?
O1 Zn1 O4 99.53(6) . . ?
O1 Zn1 O4 96.87(6) 2_655 . ?
O1 Zn1 O4 96.87(6) . 2_655 ?
O1 Zn1 O4 99.52(6) 2_655 2_655 ?
O4 Zn1 O4 92.78(10) . 2_655 ?
O1 Zn1 O2 88.77(5) . 2_655 ?
O1 Zn1 O2 74.49(5) 2_655 2_655 ?
O4 Zn1 O2 171.36(6) . 2_655 ?
O4 Zn1 O2 88.60(6) 2_655 2_655 ?
O1 Zn1 O2 74.49(5) . . ?
O1 Zn1 O2 88.77(5) 2_655 . ?
O4 Zn1 O2 88.60(6) . . ?
O4 Zn1 O2 171.36(6) 2_655 . ?
O2 Zn1 O2 91.32(7) 2_655 . ?
C1 O1 Zn1 118.85(12) . . ?
C6 O2 C7 117.71(16) . . ?
C6 O2 Zn1 109.34(11) . . ?
C7 O2 Zn1 130.61(12) . . ?
Zn1 O4 H4A 119(2) . . ?
Zn1 O4 H4B 125(2) . . ?
H4A O4 H4B 107(3) . . ?
O1 C1 C2 122.56(18) . . ?
O1 C1 C6 119.97(18) . . ?
C2 C1 C6 117.47(18) . . ?
C3 C2 C1 120.75(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 119.34(19) . . ?
C3 C4 C8 120.76(19) . . ?
C5 C4 C8 119.78(19) . . ?
C6 C5 C4 119.45(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 O2 125.60(18) . . ?
C5 C6 C1 121.81(18) . . ?
O2 C6 C1 112.57(17) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C4 124.2(2) . . ?
O3 C8 H8 119.3(15) . . ?
C4 C8 H8 116.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -161.76(15) . . . . ?
Zn1 O1 C1 C6 17.5(2) . . . . ?
O1 C1 C2 C3 178.08(19) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C8 -174.96(19) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C8 C4 C5 C6 175.45(19) . . . . ?
C4 C5 C6 O2 -179.00(18) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C7 O2 C6 C5 -1.1(3) . . . . ?
Zn1 O2 C6 C5 163.41(16) . . . . ?
C7 O2 C6 C1 -179.43(17) . . . . ?
Zn1 O2 C6 C1 -14.91(19) . . . . ?
O1 C1 C6 C5 -177.64(18) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
O1 C1 C6 O2 0.8(3) . . . . ?
C2 C1 C6 O2 -179.92(17) . . . . ?
C3 C4 C8 O3 -0.6(3) . . . . ?
C5 C4 C8 O3 -176.5(2) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.060

